1-ethyl-5-[1-(pyrimidin-2-yl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 511819
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCN(c2ncccn2)CC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C1CCN(CC1)c1ncccn1)C(=O)O
• InChI: InChI=1S/C19H24N6O3/c1-2-25-15-6-11-24(12-14(15)16(22-25)18(27)28)17(26)13-4-9-23(10-5-13)19-20-7-3-8-21-19/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,27,28)
• InChIKey: CWGBEDLGEWIUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[1-(pyrimidin-2-yl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-[1-(pyrimidin-2-yl)piperidine-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-[(1-pyrimidin-2-ylpiperidin-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8777385
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4995898
• LogD (pH = 7.4): -2.62122
• Log P: 0.19619668
• 摩尔折射率: 115.5407 cm^3
• 极化性: 38.427208 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.79
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4